Ligand profile

CHEMBL2380648

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₃₃H₄₅N₇O₂
pchembl 8.15 ~7.1 nM
Mol. weight 571.77 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2380648
UniProt (similar protein)
P16232
pchembl
8.150 (~7.1 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 571.77 Da
LogP (Crippen) 4.35
H-bond donors 2
H-bond acceptors 6
TPSA 98.04 Ų
Rotatable bonds 4
Aromatic rings 2 / 8
Heavy atoms 42
Fraction sp³ C 0.61
Formula C₃₃H₄₅N₇O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 98.0
  • −1 ≤ LogP ≤ 5 4.35
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 571.8
  • LogP ≤ 5 4.35
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 98.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](C(N)=O)(C6)C5)c4ccccc43)nc2)CC1
InChI 
InChI=1S/C33H45N7O2/c1-32(2,3)38-12-10-37(11-13-38)25-8-9-28(35-21-25)39-14-15-40(27-7-5-4-6-26(27)39)31(42)36-29-23-16-22-17-24(29)20-33(18-22,19-23)30(34)41/h4-9,21-24,29H,10-20H2,1-3H3,(H2,34,41)(H,36,42)/t22?,23?,24?,29-,33-
InChIKey 
RZUKTDWPBQOSBE-PQFSURCISA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00106

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04562.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)